Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate

Journal of Physical Chemistry C

Volumn 117, Issue 34, 2013, Pages 17814-17823

  Demichelis, Raffaella ^a   Raiteri, Paolo ^a   Gale, Julian D ^a   Dovesi, Roberto ^b  

^a CURTIN UNIVERSITY   (Australia)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT INTERACTIONS; DIFFERENT STRUCTURE; HYDRATION PROCESS; LONG RANGE CORRELATIONS; LOW WATER-CONTENT; MOLECULAR ENVIRONMENT; MOLECULAR SYSTEMS; VAN DER WAALS INTERACTIONS;

CALCITE; CALCIUM CARBONATE; CARBONATE MINERALS; DENSITY FUNCTIONAL THEORY; ENTHALPY; FORECASTING; HYDRATES; THERMODYNAMICS; VAN DER WAALS FORCES;

HYDRATION;

EID: 84883333645     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4048105     Document Type: Article

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